| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4747652
Max Phase: Preclinical
Molecular Formula: C22H18N2O5
Molecular Weight: 390.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1C(=O)NCc1ccc(C(=O)NO)c(-c2ccccc2)c1
Standard InChI: InChI=1S/C22H18N2O5/c25-20(16-8-4-5-9-18(16)22(27)28)23-13-14-10-11-17(21(26)24-29)19(12-14)15-6-2-1-3-7-15/h1-12,29H,13H2,(H,23,25)(H,24,26)(H,27,28)
Standard InChI Key: NZZXJHIUQAVZSF-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 7 1047 Activities
Histone deacetylase 1 10854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 390.40 | Molecular Weight (Monoisotopic): 390.1216 | AlogP: 3.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.73 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: | CX LogP: 2.92 | CX LogD: -0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.65 |
References
| 1. Mak JYW,Wu KC,Gupta PK,Barbero S,McLaughlin MG,Lucke AJ,Tng J,Lim J,Loh Z,Sweet MJ,Reid RC,Liu L,Fairlie DP. (2021) HDAC7 Inhibition by Phenacetyl and Phenylbenzoyl Hydroxamates., 64 (4.0): [PMID:33570940] [10.1021/acs.jmedchem.0c01967] |
Source
Source(1):